(4S,12E)-22-methoxy-4-methyl-20-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226926
• Molecular Formular: C32H33NO7
• Molecular Mass: 543.60692
• Monoisotopic Mass: 543.2257024
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c(c3C(=O)O[C@H](CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)OC
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C32H33NO7/c1-19-10-9-14-22(34)13-6-4-5-12-21-17-26-29(30(38-3)28(21)32(37)39-19)23(18-27(35)40-26)24-16-20-11-7-8-15-25(20)33(2)31(24)36/h5,7-8,11-12,15-17,19,23H,4,6,9-10,13-14,18H2,1-3H3/b12-5+/t19-,23?/m0/s1
• InChIKey: RQAVPOWPCZBVGE-BBXVAFQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,12E)-22-methoxy-4-methyl-20-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (4S,12E)-22-methoxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282836
• PubChem CID: 71754071

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.877463
• LogD (pH = 7.4): 4.8774633
• Log P: 4.8774633
• Molar Refractivity: 151.5348 cm^3
• Polarizability: 57.66791 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds